2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

C29H34N12O2 — CID 170672832

About 2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide

2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (PubChem CID 170672832) has the molecular formula C29H34N12O2 and a molecular weight of 582.67 g/mol. Its IUPAC name is 2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
• PubChem CID: 170672832
• Molecular Formula: C29H34N12O2
• Molecular Weight: 582.67 g/mol
• Exact Mass: 582.29
• IUPAC Name: 2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide
• SMILES: CNc1cc(O[C@H]2CCN(CC(=O)Nc3cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c34)C2)nc(N)n1
• InChI: InChI=1S/C29H34N12O2/c1-16-12-33-29(36-23-10-17(2)40(4)39-23)38-26(16)20-13-32-27-19(20)6-5-7-21(27)34-24(42)15-41-9-8-18(14-41)43-25-11-22(31-3)35-28(30)37-25/h5-7,10-13,18,32H,8-9,14-15H2,1-4H3,(H,34,42)(H3,30,31,35,37)(H,33,36,38,39)/t18-/m0/s1
• InChIKey: WWVZFVIXOBVFAD-SFHVURJKSA-N
• XLogP: 3.22
• TPSA: 176.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.67
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

The IUPAC name of 2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide (CID 170672832) is 2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide.

What is the SMILES notation for 2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

The canonical SMILES for 2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is CNc1cc(O[C@H]2CCN(CC(=O)Nc3cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c34)C2)nc(N)n1.

What is the InChIKey of 2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

The InChIKey is WWVZFVIXOBVFAD-SFHVURJKSA-N. The full InChI is InChI=1S/C29H34N12O2/c1-16-12-33-29(36-23-10-17(2)40(4)39-23)38-26(16)20-13-32-27-19(20)6-5-7-21(27)34-24(42)15-41-9-8-18(14-41)43-25-11-22(31-3)35-28(30)37-25/h5-7,10-13,18,32H,8-9,14-15H2,1-4H3,(H,34,42)(H3,30,31,35,37)(H,33,36,38,39)/t18-/m0/s1.

What are the key properties of 2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide?

2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide has a molecular weight of 582.67 g/mol, XLogP of 3.22, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[2-amino-6-(methylamino)pyrimidin-4-yl]oxypyrrolidin-1-yl]-N-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]acetamide is sourced from PubChem (CID 170672832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).